N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide

C17H20BrF2N3O5S — CID 11526130

IUPACN-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
SMILESCC(C)n1c(OCCNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H20BrF2N3O5S/c1-10(2)23-16(24)14(18)15(22-17(23)27-7-6-21-29(3,25)26)28-9-11-4-5-12(19)8-13(11)20/h4-5,8,10,21H,6-7,9H2,1-3H3
InChIKeyVITRCFXLUXTZEN-UHFFFAOYSA-N
MW496.33 g/mol
LogP2.37
Rot. Bonds9

About N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide

N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide (PubChem CID 11526130) has the molecular formula C17H20BrF2N3O5S and a molecular weight of 496.33 g/mol. Its IUPAC name is N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
PubChem CID11526130
Molecular FormulaC17H20BrF2N3O5S
Molecular Weight496.33 g/mol
Exact Mass495.03
IUPAC NameN-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide
SMILESCC(C)n1c(OCCNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C17H20BrF2N3O5S/c1-10(2)23-16(24)14(18)15(22-17(23)27-7-6-21-29(3,25)26)28-9-11-4-5-12(19)8-13(11)20/h4-5,8,10,21H,6-7,9H2,1-3H3
InChIKeyVITRCFXLUXTZEN-UHFFFAOYSA-N
XLogP2.37
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide (CID 11526130) is N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide is CC(C)n1c(OCCNS(C)(=O)=O)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide?
The InChIKey is VITRCFXLUXTZEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrF2N3O5S/c1-10(2)23-16(24)14(18)15(22-17(23)27-7-6-21-29(3,25)26)28-9-11-4-5-12(19)8-13(11)20/h4-5,8,10,21H,6-7,9H2,1-3H3.
What are the key properties of N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide?
N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide has a molecular weight of 496.33 g/mol, XLogP of 2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-bromo-4-[(2,4-difluorophenyl)methoxy]-6-oxo-1-propan-2-ylpyrimidin-2-yl]oxyethyl]methanesulfonamide is sourced from PubChem (CID 11526130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).